Electronic structure and excited-state properties of Co_{2}TiSn and Co_{2}ZrSn from ab initio calculations

Abstract

The electronic structure, magnetism as well as the excited-state properties such as the optical and x-ray magnetic circular dichroism (XMCD) spectra of the Heusler alloys Co 2 TiSn and Co 2 ZrSn were investigated theoretically from first principles using the fully relativistic Dirac LMTO band structure method. The origin of the XMCD spectra at the Co L 2,3 edges in the compounds is examined. Densities of valence states, orbital and spin magnetic moments as well as optical spectra are analyzed and discussed. The calculated results are compared with the available experimental data.

Crystal growth and stoichiometry-dependent properties of the ferromagnetic Weyl semimetal ZrCo2−xSn

“…The effect of Co vacancies on the µ s of ZrCo 2 Sn for their polycrystalline samples has been reported by Skolozdra et al [28]. The observed µ s for our single crystals are in agreement with earlier reports [28,[39][40][41]. From the MH plots it is evident that all the samples have very narrow hysteresis loops and that the magnetic moments saturate at very low magnetic fields.…”

“…The µ s values for all the samples follow a linear behavior with Co occupancy. These µ s values are comparable with earlier reported data for polycrystalline samples [27,40]. Our arc-melted sample has a µ s value that is higher than any of the single crystals, consistent with its lower Co nonstoichiometry.…”

Electronic structure of fully epitaxial Co2TiSn thin films

“…Bekenov et al have calculated the XAS/XMCD spectra of CTS ab initio using the spin polarized relativistic linear-muffin-tin-orbital (SPR LMTO) method. 32 Their simulations do not reproduce the double-peak structures and are rather similar to our SPRKKR spectra.…”

Electronic, magnetic and transport properties of Co2TiZ (Z=Si, Ge and Sn): A first-principle study

“…Using circular dichroism in X-ray absorption spectroscopy (XMCD) and first principle calculations, Klaer et al [22] have obtained that in Co 2 TiZ (Z¼ Si, Ge and Sn) compounds, Co minority DOS reveals a maximum at above Fermi energy (E F ) and very low values at E F in agreement with the expectation for half-metallic ferromagnetism. In past few years, attempts have been made by different groups to investigate the electronic and magnetic properties of Co 2 TiSn using different experimental techniques [23][24][25][26].…”